2083
  -OEChem-04262404232D

 38 38  0     1  0  0  0  0  0999 V2000
    4.2690    1.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    3.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.3296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    2.6850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.5320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    3.7589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    3.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    3.2780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6771    1.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    2.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2083

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
227

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADJzhmAYyBoLAAgCAAiBCAAACAAAgIAAIiIAOCIgKNyKCkROEcAAl0BGYmAeQ4OQOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(<I>tert</I>-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol

> <PUBCHEM_IUPAC_NAME>
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(tert-butylamino)-1-oxidanyl-ethyl]-2-(hydroxymethyl)phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-methylol-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
NDAUXUAQIAJITI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.3

> <PUBCHEM_EXACT_MASS>
239.15214353

> <PUBCHEM_MOLECULAR_FORMULA>
C13H21NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
239.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O

> <PUBCHEM_CACTVS_TPSA>
72.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
239.15214353

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  3
11  12  8
11  13  8
12  14  8
13  16  8
14  15  8
15  16  8

$$$$